new

Get trending papers in your email inbox!

Subscribe

Daily Papers

byAK and the research community

Sep 2

Agentic Transaction: Towards ACID-Compliant Agent Systems

Large language model (LLM) agents are evolving from conversational assistants into autonomous systems that execute long-horizon tasks through reasoning, tool use, code generation, and workspace manipulation. As agents increasingly operate over persistent environments and multi-step workflows, they face challenges analogous to those addressed by transactional database systems: reliable execution, consistent outcomes, safe concurrency, and durable state management. We introduce the concept of an agentic transaction and propose an ACID-compliant agent system framework that reinterprets the classical ACID properties for agent execution through four semantic guarantees: Semantic Atomicity, Semantic Consistency, Semantic Isolation, and Semantic Durability. Together, these properties provide a principled foundation for building reliable agent systems despite model uncertainty and dynamic execution environments. To instantiate this framework, we develop an ACID-compliant data agent that realizes these guarantees through transactional exploration-execution-validation cycles, transactional skill hubs, confidence divergence-based validation, semantic dependency-aware isolation, and transaction-aware semantic state management. Experimental results on widely used benchmarks show that our system achieves a 10.6% improvement over state-of-the-art agents, including Claude Code. This work opens a broader research agenda on extending transactional principles and system architectures toward building trustworthy, scalable, and self-evolving AI agent systems.

H3R: Hybrid Multi-view Correspondence for Generalizable 3D Reconstruction

Despite recent advances in feed-forward 3D Gaussian Splatting, generalizable 3D reconstruction remains challenging, particularly in multi-view correspondence modeling. Existing approaches face a fundamental trade-off: explicit methods achieve geometric precision but struggle with ambiguous regions, while implicit methods provide robustness but suffer from slow convergence. We present H3R, a hybrid framework that addresses this limitation by integrating volumetric latent fusion with attention-based feature aggregation. Our framework consists of two complementary components: an efficient latent volume that enforces geometric consistency through epipolar constraints, and a camera-aware Transformer that leverages Plücker coordinates for adaptive correspondence refinement. By integrating both paradigms, our approach enhances generalization while converging 2times faster than existing methods. Furthermore, we show that spatial-aligned foundation models (e.g., SD-VAE) substantially outperform semantic-aligned models (e.g., DINOv2), resolving the mismatch between semantic representations and spatial reconstruction requirements. Our method supports variable-number and high-resolution input views while demonstrating robust cross-dataset generalization. Extensive experiments show that our method achieves state-of-the-art performance across multiple benchmarks, with significant PSNR improvements of 0.59 dB, 1.06 dB, and 0.22 dB on the RealEstate10K, ACID, and DTU datasets, respectively. Code is available at https://github.com/JiaHeng-DLUT/H3R.

  • 3 authors
·
Aug 4, 2025

JARVIS-Leaderboard: A Large Scale Benchmark of Materials Design Methods

Lack of rigorous reproducibility and validation are major hurdles for scientific development across many fields. Materials science in particular encompasses a variety of experimental and theoretical approaches that require careful benchmarking. Leaderboard efforts have been developed previously to mitigate these issues. However, a comprehensive comparison and benchmarking on an integrated platform with multiple data modalities with both perfect and defect materials data is still lacking. This work introduces JARVIS-Leaderboard, an open-source and community-driven platform that facilitates benchmarking and enhances reproducibility. The platform allows users to set up benchmarks with custom tasks and enables contributions in the form of dataset, code, and meta-data submissions. We cover the following materials design categories: Artificial Intelligence (AI), Electronic Structure (ES), Force-fields (FF), Quantum Computation (QC) and Experiments (EXP). For AI, we cover several types of input data, including atomic structures, atomistic images, spectra, and text. For ES, we consider multiple ES approaches, software packages, pseudopotentials, materials, and properties, comparing results to experiment. For FF, we compare multiple approaches for material property predictions. For QC, we benchmark Hamiltonian simulations using various quantum algorithms and circuits. Finally, for experiments, we use the inter-laboratory approach to establish benchmarks. There are 1281 contributions to 274 benchmarks using 152 methods with more than 8 million data-points, and the leaderboard is continuously expanding. The JARVIS-Leaderboard is available at the website: https://pages.nist.gov/jarvis_leaderboard

  • 38 authors
·
Jun 20, 2023

From Answers to States: Verifiable Process-Level Evaluation of Chemical Reasoning in Large Language Models

Large language models are increasingly used as chemistry assistants, yet most chemistry benchmarks still score only final answers. This masks a critical failure mode: a model may output the correct molecule, product, or option while its reasoning violates chemical logic. Existing process-level evaluators are hard to scale because LLM judges and human step-level process annotation are costly, inconsistent, and vulnerable to hallucination. We introduce ChemCoTBench-V2, a rule-verifiable diagnostic benchmark for low-cost, auditable evaluation of structured, verifier-addressable chemical reasoning traces. It spans molecular understanding, molecule editing, molecular optimization, and reaction prediction, with 5,620 evaluation samples across 18 reporting tasks. Models must expose key intermediate steps in expert-designed templates, and those steps are checked with deterministic chemistry rules and, for closed-answer tasks, reference traces rather than another LLM judge. Open-ended molecular optimization is evaluated with oracle-verifiable state constraints rather than strict trace matching. The benchmark reports three separate signals: final-answer correctness, template adherence, and step-wise verifier correctness over expert-refined intermediate commitments. Experiments on frontier models reveal a persistent gap between final-answer success and structured-reasoning-state consistency: models often follow the requested format while failing chemical-step checks, or answer correctly with weak supporting reasoning. ChemCoTBench-V2 enables fine-grained model comparison and identifies the concrete step at which the trace first violates the verifier.

  • 5 authors
·
Jun 2

RamanBench: A Large-Scale Benchmark for Machine Learning on Raman Spectroscopy

Machine Learning (ML) has transformed many scientific fields, yet key applications still lack standardized benchmarks. Raman spectroscopy, a widely used technique for non-invasive molecular analysis, is one such field where progress is limited by fragmented datasets, inconsistent evaluation, and models that fail to capture the structure of spectral data. We introduce RamanBench, the first large-scale, fully reproducible benchmark for ML on Raman spectroscopy, consisting of streamlined data access, evaluation protocols and code, as well as a live leaderboard. It unifies 74 datasets (including 16 first released with this benchmark) across four domains, comprising 325,668 spectra and spanning classification and regression tasks under diverse experimental conditions. We benchmark 28 models under a standardized protocol, including classical methods (e.g., PLS), Raman-specific (e.g., RamanNet), Tabular Foundation Model (TFM) (e.g., TabPFN), and time-series approaches (e.g., ROCKET). TFM consistently outperform domain-specific and gradient boosting baselines, while time-series models remain competitive. However, no method generalizes across datasets, revealing a fundamental gap. Therefore, we invite the community to contribute new approaches to our living benchmark, with the potential to accelerate advances in critical applications such as medical diagnostics, biological research, and materials science.

  • 9 authors
·
May 2 1

Bayesian Hierarchical Models for Quantitative Estimates for Performance metrics applied to Saddle Search Algorithms

Rigorous performance evaluation is essential for developing robust algorithms for high-throughput computational chemistry. Traditional benchmarking, however, often struggles to account for system-specific variability, making it difficult to form actionable conclusions. We present a Bayesian hierarchical modeling framework that rigorously quantifies performance metrics and their uncertainty, enabling a nuanced comparison of algorithmic strategies. We apply this framework to analyze the Dimer method, comparing Conjugate Gradient (CG) and L-BFGS rotation optimizers, with and without the removal of external rotations, across a benchmark of 500 molecular systems. Our analysis confirms that CG offers higher overall robustness than L-BFGS in this context. While the theoretically-motivated removal of external rotations led to higher computational cost (>40% more energy and force calls) for most systems in this set, our models also reveal a subtle interplay, hinting that this feature may improve the reliability of the L-BFGS optimizer. Rather than identifying a single superior method, our findings support the design of adaptive "chain of methods" workflows. This work showcases how a robust statistical paradigm can move beyond simple performance rankings to inform the intelligent, context-dependent application of computational chemistry methods.

  • 1 authors
·
May 19, 2025 1

PERFOPT-Bench: Evaluating Coding Agents on Software Performance Optimization

Coding-agent benchmarks have largely measured whether agents can produce functionally correct patches, but production software also demands measurable speedups on real execution targets. Performance optimization is a distinct agentic task: agents must profile executions, diagnose cross-layer bottlenecks, edit code without breaking correctness, and verify that gains are reproducible rather than measurement artifacts. We introduce PERFOPT-Bench, a benchmark for evaluating this full performance-engineering loop. Each task provides a correct but deliberately suboptimal codebase and asks the agent to improve a target performance metric; scoring requires hidden correctness tests, verified-speedup measurement, and trajectory-level audit. We evaluate 7 agent stacks with different LLMs and agent frameworks on 7 long-horizon optimization tasks. The results show that optimization performance is workload-dependent rather than determined by model identity alone: no single stack dominates, and changing the agent framework can materially change the same LLM's per-task speedup profile. We further find that raw speedup is unsafe as a benchmark score, since some large gains arise from benchmark-specific shortcut exploitation; an exploratory relay pilot suggests that restarting from an externalized optimization summary can recover additional headroom after an initial session stops. The benchmark and our evaluation are available at: https://anonymous.4open.science/r/Dataset-D3CC.

  • 6 authors
·
Jul 7

ChemTEB: Chemical Text Embedding Benchmark, an Overview of Embedding Models Performance & Efficiency on a Specific Domain

Recent advancements in language models have started a new era of superior information retrieval and content generation, with embedding models playing an important role in optimizing data representation efficiency and performance. While benchmarks like the Massive Text Embedding Benchmark (MTEB) have standardized the evaluation of general domain embedding models, a gap remains in specialized fields such as chemistry, which require tailored approaches due to domain-specific challenges. This paper introduces a novel benchmark, the Chemical Text Embedding Benchmark (ChemTEB), designed specifically for the chemical sciences. ChemTEB addresses the unique linguistic and semantic complexities of chemical literature and data, offering a comprehensive suite of tasks on chemical domain data. Through the evaluation of 34 open-source and proprietary models using this benchmark, we illuminate the strengths and weaknesses of current methodologies in processing and understanding chemical information. Our work aims to equip the research community with a standardized, domain-specific evaluation framework, promoting the development of more precise and efficient NLP models for chemistry-related applications. Furthermore, it provides insights into the performance of generic models in a domain-specific context. ChemTEB comes with open-source code and data, contributing further to its accessibility and utility.

  • 7 authors
·
Nov 30, 2024

Beyond Chemical QA: Evaluating LLM's Chemical Reasoning with Modular Chemical Operations

While large language models (LLMs) with Chain-of-Thought (CoT) reasoning excel in mathematics and coding, their potential for systematic reasoning in chemistry, a domain demanding rigorous structural analysis for real-world tasks like drug design and reaction engineering, remains untapped. Current benchmarks focus on simple knowledge retrieval, neglecting step-by-step reasoning required for complex tasks such as molecular optimization and reaction prediction. To address this, we introduce ChemCoTBench, a reasoning framework that bridges molecular structure understanding with arithmetic-inspired operations, including addition, deletion, and substitution, to formalize chemical problem-solving into transparent, step-by-step workflows. By treating molecular transformations as modular "chemical operations", the framework enables slow-thinking reasoning, mirroring the logic of mathematical proofs while grounding solutions in real-world chemical constraints. We evaluate models on two high-impact tasks: Molecular Property Optimization and Chemical Reaction Prediction. These tasks mirror real-world challenges while providing structured evaluability. By providing annotated datasets, a reasoning taxonomy, and baseline evaluations, ChemCoTBench bridges the gap between abstract reasoning methods and practical chemical discovery, establishing a foundation for advancing LLMs as tools for AI-driven scientific innovation.

  • 9 authors
·
May 27, 2025

What are the best systems? New perspectives on NLP Benchmarking

In Machine Learning, a benchmark refers to an ensemble of datasets associated with one or multiple metrics together with a way to aggregate different systems performances. They are instrumental in (i) assessing the progress of new methods along different axes and (ii) selecting the best systems for practical use. This is particularly the case for NLP with the development of large pre-trained models (e.g. GPT, BERT) that are expected to generalize well on a variety of tasks. While the community mainly focused on developing new datasets and metrics, there has been little interest in the aggregation procedure, which is often reduced to a simple average over various performance measures. However, this procedure can be problematic when the metrics are on a different scale, which may lead to spurious conclusions. This paper proposes a new procedure to rank systems based on their performance across different tasks. Motivated by the social choice theory, the final system ordering is obtained through aggregating the rankings induced by each task and is theoretically grounded. We conduct extensive numerical experiments (on over 270k scores) to assess the soundness of our approach both on synthetic and real scores (e.g. GLUE, EXTREM, SEVAL, TAC, FLICKR). In particular, we show that our method yields different conclusions on state-of-the-art systems than the mean-aggregation procedure while being both more reliable and robust.

  • 4 authors
·
Feb 8, 2022

Benchmark Everything Everywhere All at Once

Benchmarks are fundamental for evaluating and advancing LLMs and MLLMs by providing standardized and explicit measures of performance. However, their construction is labor-intensive and hard to reuse, raising concerns about sustainability and scalability. Moreover, existing benchmarks often quickly reach performance saturation after their release, resulting in insufficient discrimination among state-of-the-art models. To address these challenges, we introduce Benchmark Agent, a fully autonomous agentic system designed for benchmark building. Our framework orchestrates the complete benchmark construction pipeline, from user query analysis and subtask design to data annotation and quality control. To assess Benchmark Agent, we implement it to produce 15 representative benchmarks, spanning diverse evaluation scenarios, including text understanding, multimodal understanding, and domain-specific reasoning. Extensive experiments, including human evaluation, LLM-as-a-judge assessment, and consistency checks, demonstrate Benchmark Agent can generate high-quality benchmark samples with minimal human involvement. More importantly, through continual evaluation, we observe several insightful findings, including that current models struggle with certain domain-specific reasoning tasks. We believe that rapidly evolving benchmarks can contribute significantly to the research community. The preview and code will be publicly available at the demo page and code repository.

  • 8 authors
·
Jun 3 2

BrowseComp-Plus: A More Fair and Transparent Evaluation Benchmark of Deep-Research Agent

Deep-Research agents, which integrate large language models (LLMs) with search tools, have shown success in improving the effectiveness of handling complex queries that require iterative search planning and reasoning over search results. Evaluations on current benchmarks like BrowseComp relies on black-box live web search APIs, have notable limitations in (1) fairness: dynamic and opaque web APIs hinder fair comparisons and reproducibility of deep research methods; (2) transparency: lack of control over the document corpus makes it difficult to isolate retriever contributions. In other words, the current evaluations may compare a complete deep research system at a given time, but they do not foster well-controlled experiments to provide insights into the capability of underlying deep research LLMs. To address these challenges, we introduce BrowseComp-Plus, a benchmark derived from BrowseComp, employing a fixed, carefully curated corpus. Each query in BrowseComp-Plus includes human-verified supporting documents and mined challenging negatives, enabling controlled experimentation. The benchmark is shown to be effective in distinguishing the performance of deep research systems. For instance, the open-source model Search-R1, when paired with the BM25 retriever, achieves 3.86% accuracy, whereas the GPT-5 achieves 55.9%. Integrating the GPT-5 with the Qwen3-Embedding-8B retriever further enhances its accuracy to 70.1% with fewer search calls. This benchmark allows comprehensive evaluation and disentangled analysis of deep research agents and retrieval methods, fostering insights into retrieval effectiveness, citation accuracy, and context engineering in Deep-Research system.

  • 20 authors
·
Aug 8, 2025 2

OpenHarmony Bench: Evaluating LLMs and Coding Agents on OpenHarmony App Development

We present OPENHARMONY BENCH, an app-level coding benchmark for evaluating LLM-based coding agents on OpenHarmony ArkTS applications. Unlike function-level benchmarks, it evaluates complete app-level changes: each task requires an agent to modify a buildable ArkTS project so that a requested behavior works end to end, involving UI state, data persistence, build configuration, and platform APIs. The benchmark installs and drives the delivered application on a device to check whether the behavior is observable. It covers three input sources: natural-language feature requests (new-feature), structured scenario specifications (spec-driven), and bug descriptions (bug-fix). The benchmark contains 153 top-level tasks and 242 Feature points (F-points), where an F-point is one executable behavior check. The snapshot includes 32 new-feature tasks, 50 spec-driven tasks with 139 F-points, and 71 bug-fix tasks. The main leaderboard is scored over top-level tasks rather than independently weighted F-points. We describe the benchmark construction, statistics, and build-and-test evaluation pipeline, and evaluate DevEco Code with eight LLMs across three independent full-suite runs per configuration. Three findings emerge. First, newer generations complete more tasks than their predecessors within evaluated model-family pairs. Second, buildability is close to saturated while behavioral correctness is not: mean Final Build Success Rate is 94.77% to 100.00%, whereas mean Task Completion is 48.36% to 58.39%. Third, spec-driven tasks have the lowest Task Completion under all-checks task scoring, with no configuration exceeding 35%. The code, data, tasks, reference solutions, tests, evaluation scripts, and leaderboard are released through the official OPENHARMONY BENCH website at https://bench.matrix.openharmony.cn/.

  • 30 authors
·
Aug 16

EXP-Bench: Can AI Conduct AI Research Experiments?

Automating AI research holds immense potential for accelerating scientific progress, yet current AI agents struggle with the complexities of rigorous, end-to-end experimentation. We introduce EXP-Bench, a novel benchmark designed to systematically evaluate AI agents on complete research experiments sourced from influential AI publications. Given a research question and incomplete starter code, EXP-Bench challenges AI agents to formulate hypotheses, design and implement experimental procedures, execute them, and analyze results. To enable the creation of such intricate and authentic tasks with high-fidelity, we design a semi-autonomous pipeline to extract and structure crucial experimental details from these research papers and their associated open-source code. With the pipeline, EXP-Bench curated 461 AI research tasks from 51 top-tier AI research papers. Evaluations of leading LLM-based agents, such as OpenHands and IterativeAgent on EXP-Bench demonstrate partial capabilities: while scores on individual experimental aspects such as design or implementation correctness occasionally reach 20-35%, the success rate for complete, executable experiments was a mere 0.5%. By identifying these bottlenecks and providing realistic step-by-step experiment procedures, EXP-Bench serves as a vital tool for future AI agents to improve their ability to conduct AI research experiments. EXP-Bench is open-sourced at https://github.com/Just-Curieous/Curie/tree/main/benchmark/exp_bench.

  • 13 authors
·
May 30, 2025 3

ClawProBench: Trace-Aware Evaluation of AI Agents with Runtime Coverage and Frozen Workplace-Style Holdouts

Agent benchmarks often evaluate only final answers even when agents run on stateful runtimes. We argue this under-specifies what is being evaluated: the proper unit is a declared model-plus-runtime configuration whose failures can occur in evidence acquisition, runtime routing, safety boundaries, or repeated execution. We present ClawProBench, a trace-aware benchmark for runtime-native agent evaluation instantiated on OpenClaw, a live agent runtime with workspace tools and native surfaces for browsing, memory, messaging, scheduling, skills, and subagents. ClawProBench defines two tracks: a 102-scenario full profile with live workspace and native-runtime routing tasks, and a frozen 68-scenario holdout with closed-world JSON output contracts for robust ranking. Trials are scored from execution traces via a safety-gated formula combining correctness, process quality, and efficiency, preserving failure evidence for audit. Our anonymous artifact includes benchmark definitions, scoring code, manifests and sanitized traces. We evaluate 68 configurations on the full profile and 37 on holdout. The top safety-gated average trace score is 0.7671. Native-runtime tasks underperform workspace-live tasks (0.5238 vs. 0.6415). On holdout, pass@k-any outperforms strict three-trial pass (0.6638 vs. 0.2890), while full-profile and holdout rankings show weak alignment (Spearman 0.1300). Rankings based purely on correctness differ substantially from process-aware, safety-gated and strict-pass views. Final-answer leaderboards may hide native-surface weaknesses, one-off successes and trace-local agent failure modes.

  • 1 authors
·
Aug 22 3

ClawMark: A Living-World Benchmark for Multi-Turn, Multi-Day, Multimodal Coworker Agents

Language-model agents are increasingly used as persistent coworkers that assist users across multiple working days. During such workflows, the surrounding environment may change independently of the agent: new emails arrive, calendar entries shift, knowledge-base records are updated, and evidence appears across images, scanned PDFs, audio, video, and spreadsheets. Existing benchmarks do not adequately evaluate this setting because they typically run within a single static episode and remain largely text-centric. We introduce , a benchmark for coworker agents built around multi-turn multi-day tasks, a stateful sandboxed service environment whose state evolves between turns, and rule-based verification. The current release contains 100 tasks across 13 professional scenarios, executed against five stateful sandboxed services (filesystem, email, calendar, knowledge base, spreadsheet) and scored by 1537 deterministic Python checkers over post-execution service state; no LLM-as-judge is invoked during scoring. We benchmark seven frontier agent systems. The strongest model reaches 75.8 weighted score, but the best strict Task Success is only 20.0\%, indicating that partial progress is common while complete end-to-end workflow completion remains rare. Turn-level analysis shows that performance drops after the first exogenous environment update, highlighting adaptation to changing state as a key open challenge. We release the benchmark, evaluation harness, and construction pipeline to support reproducible coworker-agent evaluation.

  • 47 authors
·
Apr 25 2

Benchmarking the Benchmarks: A Validity Audit of Tool-Calling Evaluation

Tool-calling benchmarks are increasingly used to rank language-model agents, yet their scores are often treated as ground truth without validating the evaluators themselves. We present a systematic validity and reproducibility audit of four major tool-calling benchmark families: BFCL v4, τ2-Bench, LiveMCPBench, and MCP-Atlas. Across 496 expert-reviewed benchmark tasks, we find 92 evaluator-human disagreements, corresponding to an 18.5% misalignment rate. The failures are not isolated annotation mistakes: deterministic benchmarks exhibit brittle state matching, trajectory lock-in, incorrect ground truths, substring-based communication failures, and reward-basis misalignment, while LLM-judge benchmarks exhibit rubric drift, hallucinated completion, answer-only scoring, and substantial run-to-run variance. In LiveMCPBench, 23 repeated evaluations of the same setup produce scores ranging from 57.9% to 76.8%, a spread of 18.9 percentage points, large enough to change leaderboard conclusions. These results show that current tool-calling scores can reflect evaluator artifacts rather than agent capability. We introduce a unified taxonomy of tool-calling evaluation failures, release trace-level audit artifacts and corrected evaluation components, and argue for decomposed metrics that separately measure tool invocation, task completion, and outcome verification. Our findings suggest that progress in tool-using agents requires benchmarks whose evaluators are themselves reproducible, auditable, and aligned with human judgments of task success. We further introduce Tool-Veritas, a configurable benchmark that combines deterministic state verification with optional qualitative judging, and Harness Lab, an open-source system for benchmark execution, trace inspection, repeated-run comparison, and evaluator debugging.

  • 4 authors
·
Jun 29

Benchmarking Scientific Understanding and Reasoning for Video Generation using VideoScience-Bench

The next frontier for video generation lies in developing models capable of zero-shot reasoning, where understanding real-world scientific laws is crucial for accurate physical outcome modeling under diverse conditions. However, existing video benchmarks are physical commonsense-based, offering limited insight into video models' scientific reasoning capability. We introduce VideoScience-Bench, a benchmark designed to evaluate undergraduate-level scientific understanding in video models. Each prompt encodes a composite scientific scenario that requires understanding and reasoning across multiple scientific concepts to generate the correct phenomenon. The benchmark comprises 200 carefully curated prompts spanning 14 topics and 103 concepts in physics and chemistry. We conduct expert-annotated evaluations across seven state-of-the-art video models in T2V and I2V settings along five dimensions: Prompt Consistency, Phenomenon Congruency, Correct Dynamism, Immutability, and Spatio-Temporal Continuity. Using a VLM-as-a-Judge to assess video generations, we observe strong correlation with human assessments. To the best of our knowledge, VideoScience-Bench is the first benchmark to evaluate video models not only as generators but also as reasoners, requiring their generations to demonstrate scientific understanding consistent with expected physical and chemical phenomena. Our data and evaluation code are available at: https://github.com/hao-ai-lab/VideoScience{github.com/hao-ai-lab/VideoScience}.

  • 10 authors
·
Dec 2, 2025 2

LiveResearchBench: A Live Benchmark for User-Centric Deep Research in the Wild

Deep research -- producing comprehensive, citation-grounded reports by searching and synthesizing information from hundreds of live web sources -- marks an important frontier for agentic systems. To rigorously evaluate this ability, four principles are essential: tasks should be (1) user-centric, reflecting realistic information needs, (2) dynamic, requiring up-to-date information beyond parametric knowledge, (3) unambiguous, ensuring consistent interpretation across users, and (4) multi-faceted and search-intensive, requiring search over numerous web sources and in-depth analysis. Existing benchmarks fall short of these principles, often focusing on narrow domains or posing ambiguous questions that hinder fair comparison. Guided by these principles, we introduce LiveResearchBench, a benchmark of 100 expert-curated tasks spanning daily life, enterprise, and academia, each requiring extensive, dynamic, real-time web search and synthesis. Built with over 1,500 hours of human labor, LiveResearchBench provides a rigorous basis for systematic evaluation. To evaluate citation-grounded long-form reports, we introduce DeepEval, a comprehensive suite covering both content- and report-level quality, including coverage, presentation, citation accuracy and association, consistency and depth of analysis. DeepEval integrates four complementary evaluation protocols, each designed to ensure stable assessment and high agreement with human judgments. Using LiveResearchBench and DeepEval, we conduct a comprehensive evaluation of 17 frontier deep research systems, including single-agent web search, single-agent deep research, and multi-agent systems. Our analysis reveals current strengths, recurring failure modes, and key system components needed to advance reliable, insightful deep research.

Salesforce Salesforce AI Research
·
Oct 15, 2025 3

Agent^2 RL-Bench: Can LLM Agents Engineer Agentic RL Post-Training?

We introduce Agent2 RL-Bench, a compact diagnostic benchmark for evaluating agentic RL post-training, which tests whether LLM agents can autonomously design, implement, debug, and execute post-training pipelines that improve foundation models. RL post-training increasingly drives model alignment and specialization, yet existing benchmarks are largely static, rewarding supervised fine-tuning or script generation without assessing an agent's ability to close an interactive RL loop. Agent2 RL-Bench provides a unified agent-facing interface: each run starts from an isolated workspace containing a base model, task data, instructions, and a grading API, and agents must iterate within a fixed budget by training models and submitting artifacts for evaluation. The benchmark spans six tasks across three levels, from static rule-based training to judge-based optimization and closed-loop online RL with trajectory collection. Two diagnostic skills, namely runtime recording and post-hoc summarization, enable structured analysis of agent behavior, facilitating smooth and effective iteration of the benchmark's evaluation framework. Across five agent systems and six driver LLMs, agents show intelligent behavior but clear limitations: one RL-oriented run improves ALFWorld from 4.85 to 93.28 via SFT warm-up and GRPO with online rollouts, yet DeepSearchQA remains difficult, most successful routes rely on supervised pipelines, and interactive outcomes show large single-run differences across agent stacks. Overall, Agent2 RL-Bench shows that current agents can sometimes engineer online RL, but stable agent-driven RL post-training remains rare under fixed budgets. It also demonstrates that our benchmark provides a strong and effective evaluation framework for future research in this direction. Code is available at https://github.com/microsoft/RD-Agent/blob/main/rdagent/scenarios/rl/autorl_bench/README.md

  • 10 authors
·
May 12

K-Bench: measuring model performance on real scientific agent requests

Benchmarks for scientific artificial intelligence are mostly written to be scored: multiple-choice questions, curated agent tasks with reference solutions, or simulators with a known generative structure. Real scientific requests arrive differently. They are underspecified, they carry attachments, and lack ground truth. We report K-Bench 01, an evaluation built from first-turn requests sampled from live user traffic on K-Dense Web and run end to end by nine frontier models in identical sandboxes, yielding 1,602 completed agent runs. Three blinded language-model judges scored every run against an eight-dimension rubric. On a rubric whose 8-anchor instructs judges that a domain scientist would accept the work with minor edits, no model clears the line under all three judges. gpt-5.6-sol has the highest pooled mean, 8.04, but its 95% interval [7.80, 8.23] spans the threshold, and two of the three judges rank claude-opus-5 first instead. We therefore report the ordering of systems as the reproducible quantity, the absolute level as an attribute of the instrument, and the top of the table as unresolved. Across all 39,934 scored judgments -- the eight dimension scores plus a holistic overall for each assessment, excluding not-applicable cells -- 47.6% fall below the 8-point threshold. Difficulty is not uniform across the rubric: scientific accuracy averages 6.22 against 7.33 for communication, on identical denominators and in the same direction within every one of the nine models. The single leading failure tag is overclaiming, on 31.4% of assessments. We argue that the informative quantity for scientific agents is not a leaderboard position but the joint distribution of what was delivered, what was claimed, and what artifacts were produced.

  • 4 authors
·
Aug 20

FrontierChallenge: Evaluating Scientific Workflow Completion

Scientific agents increasingly analyze data, execute code, and produce research artifacts, yet most benchmarks emphasize final answers, isolated programs, or a single domain. We introduce FrontierChallenge, a cross-domain benchmark comprising 300 end-to-end scientific workflows. In this paper, we release and evaluate 97 of these tasks, spanning quantum chemistry, molecular dynamics, materials characterization, analytical chemistry, life science, and electrochemistry/environment. Each task provides fixed inputs and specifies a bundle of required scientific deliverables. We evaluate twelve frontier models with three agent scaffolds. Pass Rate measures the fraction of tasks satisfying the full-completion criterion, while Avg. Score captures partial progress. Each of the best-performing configurations completed only 20 of the 97 released tasks, yielding a Pass Rate of 20.6%. Partial progress translated especially poorly into complete delivery in analytical chemistry and electrochemistry/environment: Avg. Scores reached 87.6 and 94.9, but the highest Pass Rates were only 4% and 0%. Among non-passing Claude Code trajectories, 75.5% still ended with language claiming completion. These findings show that neither high partial scores nor confident claims of completion reliably indicate that a scientific task has been fully delivered, highlighting the need to evaluate end-to-end workflow execution and the completeness of scientific deliverables together.

apodex Apodex
·
Aug 24 2

Open RL Benchmark: Comprehensive Tracked Experiments for Reinforcement Learning

In many Reinforcement Learning (RL) papers, learning curves are useful indicators to measure the effectiveness of RL algorithms. However, the complete raw data of the learning curves are rarely available. As a result, it is usually necessary to reproduce the experiments from scratch, which can be time-consuming and error-prone. We present Open RL Benchmark, a set of fully tracked RL experiments, including not only the usual data such as episodic return, but also all algorithm-specific and system metrics. Open RL Benchmark is community-driven: anyone can download, use, and contribute to the data. At the time of writing, more than 25,000 runs have been tracked, for a cumulative duration of more than 8 years. Open RL Benchmark covers a wide range of RL libraries and reference implementations. Special care is taken to ensure that each experiment is precisely reproducible by providing not only the full parameters, but also the versions of the dependencies used to generate it. In addition, Open RL Benchmark comes with a command-line interface (CLI) for easy fetching and generating figures to present the results. In this document, we include two case studies to demonstrate the usefulness of Open RL Benchmark in practice. To the best of our knowledge, Open RL Benchmark is the first RL benchmark of its kind, and the authors hope that it will improve and facilitate the work of researchers in the field.

  • 33 authors
·
Feb 5, 2024

A Comparative Study of Quantum Optimization Techniques for Solving Combinatorial Optimization Benchmark Problems

Quantum optimization holds promise for addressing classically intractable combinatorial problems, yet a standardized framework for benchmarking its performance, particularly in terms of solution quality, computational speed, and scalability is still lacking. In this work, we introduce a comprehensive benchmarking framework designed to systematically evaluate a range of quantum optimization techniques against well-established NP-hard combinatorial problems. Our framework focuses on key problem classes, including the Multi-Dimensional Knapsack Problem (MDKP), Maximum Independent Set (MIS), Quadratic Assignment Problem (QAP), and Market Share Problem (MSP). Our study evaluates gate-based quantum approaches, including the Variational Quantum Eigensolver (VQE) and its CVaR-enhanced variant, alongside advanced quantum algorithms such as the Quantum Approximate Optimization Algorithm (QAOA) and its extensions. To address resource constraints, we incorporate qubit compression techniques like Pauli Correlation Encoding (PCE) and Quantum Random Access Optimization (QRAO). Experimental results, obtained from simulated quantum environments and classical solvers, provide key insights into feasibility, optimality gaps, and scalability. Our findings highlight both the promise and current limitations of quantum optimization, offering a structured pathway for future research and practical applications in quantum-enhanced decision-making.

  • 2 authors
·
Mar 15, 2025

A Vector-Based Algorithm for Generating Complete Balanced Reaction Sets with Arbitrary Numbers of Reagents

We present a vector-based method to balance chemical reactions. The algorithm builds candidates in a deterministic way, removes duplicates, and always prints coefficients in the lowest whole-number form. For redox cases, electrons and protons/hydroxide are treated explicitly, so both mass and charge are balanced. We also outline the basic principles of the vector formulation of stoichiometry, interpreting reactions as integer vectors in composition space, this geometric view supports compact visualizations of reagent-product interactions and helps surface distinct reaction families. The method enumerates valid balances for arbitrary user-specified species lists without special-case balancing rules or symbolic tricks, and it provides a clean foundation for developing new algorithmic variants (e.g., alternative objectives or constraints). On representative examples (neutralization, double displacement, decomposition, classical redox, small multicomponent sets) and a negative control, the method produced correct integer balances. When multiple balances exist, we report a canonical one - minimizing the total coefficient sum with a simple tie-breaker - without claiming global optimality beyond the solutions the search enumerates. The procedure applies per reaction and extends to reaction networks via consistent per-reaction application. We do not report runtimes, broader benchmarking and code/data release are planned.

  • 3 authors
·
Oct 29, 2025

ReplicatorBench: Benchmarking LLM Agents for Replicability in Social and Behavioral Sciences

The literature has witnessed an emerging interest in AI agents for automated assessment of scientific papers. Existing benchmarks focus primarily on the computational aspect of this task, testing agents' ability to reproduce or replicate research outcomes when having access to the code and data. This setting, while foundational, (1) fails to capture the inconsistent availability of new data for replication as opposed to reproduction, and (2) lacks ground-truth diversity by focusing only on reproducible papers, thereby failing to evaluate an agent's ability to identify non-replicable research. Furthermore, most benchmarks only evaluate outcomes rather than the replication process. In response, we introduce ReplicatorBench, an end-to-end benchmark, including human-verified replicable and non-replicable research claims in social and behavioral sciences for evaluating AI agents in research replication across three stages: (1) extraction and retrieval of replication data; (2) design and execution of computational experiments; and (3) interpretation of results, allowing a test of AI agents' capability to mimic the activities of human replicators in real world. To set a baseline of AI agents' capability, we develop ReplicatorAgent, an agentic framework equipped with necessary tools, like web search and iterative interaction with sandboxed environments, to accomplish tasks in ReplicatorBench. We evaluate ReplicatorAgent across four underlying large language models (LLMs), as well as different design choices of programming language and levels of code access. Our findings reveal that while current LLM agents are capable of effectively designing and executing computational experiments, they struggle with retrieving resources, such as new data, necessary to replicate a claim. All code and data are publicly available at https://github.com/CenterForOpenScience/llm-benchmarking.

  • 11 authors
·
Feb 11

AgentRewardBench: Evaluating Automatic Evaluations of Web Agent Trajectories

Web agents enable users to perform tasks on web browsers through natural language interaction. Evaluating web agents trajectories is an important problem, since it helps us determine whether the agent successfully completed the tasks. Rule-based methods are widely used for this purpose, but they are challenging to extend to new tasks and may not always recognize successful trajectories. We may achieve higher accuracy through human evaluation, but the process would be substantially slower and more expensive. Automatic evaluations with LLMs may avoid the challenges of designing new rules and manually annotating trajectories, enabling faster and cost-effective evaluation. However, it is unclear how effective they are at evaluating web agents. To this end, we propose AgentRewardBench, the first benchmark to assess the effectiveness of LLM judges for evaluating web agents. AgentRewardBench contains 1302 trajectories across 5 benchmarks and 4 LLMs. Each trajectory in AgentRewardBench is reviewed by an expert, who answers questions pertaining to the success, side effects, and repetitiveness of the agent. Using our benchmark, we evaluate 12 LLM judges and find that no single LLM excels across all benchmarks. We also find that the rule-based evaluation used by common benchmarks tends to underreport the success rate of web agents, highlighting a key weakness of rule-based evaluation and the need to develop more flexible automatic evaluations. We release the benchmark at: https://agent-reward-bench.github.io

  • 10 authors
·
Apr 11, 2025 2

MobilePA-Bench: Benchmarking Mobile Planner Agents on Complex Real-World Tasks

As on-device LLM agents evolve into personal copilots, the mobile operating system has become a key testbed for this paradigm, making rigorous capability evaluation essential. Yet existing benchmarks fall into two camps, each with a critical blind spot: GUI-centric benchmarks test surface-level screen manipulation while overlooking background tool use and long-horizon planning, whereas static function-calling benchmarks rely on offline API matching that is detached from real runtime constraints. To close this gap, we present MobilePA-Bench, an interactive, stateful, and tool-centric benchmark for evaluating the tool-calling and planning abilities of mobile planning agents. MobilePA-Bench runs on an executable sandbox that maintains live application databases and returns structured feedback, spanning 13 functional domains and 212 realistic mobile tools. Beyond basic tool use, it evaluates a central planning agent along three advanced dimensions: (1)~Sub-agent Collaboration---decomposing a complex task and delegating specialized work to capable sub-agents; (2)~Memory Usage---recalling stored memories, user profiles, and past preferences to resolve implicit requests; and (3)~Skill Usage---invoking pre-packaged composite skills instead of planning every step from scratch. Extensive experiments show that current frontier LLMs remain unreliable in mobile settings: performance drops sharply under strict tool ordering, permission limits, and unexpected runtime errors. By pairing an interactive function-calling sandbox with evidence-based verification, MobilePA-Bench serves as both a practical diagnostic benchmark and an interactive foundation for agentic reinforcement learning---accelerating the development of dependable mobile agents.

Tongyi-MAI Tongyi-MAI
·
Aug 23 2

QuitoBench: A High-Quality Open Time Series Forecasting Benchmark

Time series forecasting is critical across finance, healthcare, and cloud computing, yet progress is constrained by a fundamental bottleneck: the scarcity of large-scale, high-quality benchmarks. To address this gap, we introduce QuitoBench, a regime-balanced benchmark for time series forecasting with coverage across eight trendtimesseasonalitytimesforecastability (TSF) regimes, designed to capture forecasting-relevant properties rather than application-defined domain labels. The benchmark is built upon Quito, a billion-scale time series corpus of application traffic from Alipay spanning nine business domains. Benchmarking 10 models from deep learning, foundation models, and statistical baselines across 232,200 evaluation instances, we report four key findings: (i) a context-length crossover where deep learning models lead at short context (L=96) but foundation models dominate at long context (L ge 576); (ii) forecastability is the dominant difficulty driver, producing a 3.64 times MAE gap across regimes; (iii) deep learning models match or surpass foundation models at 59 times fewer parameters; and (iv) scaling the amount of training data provides substantially greater benefit than scaling model size for both model families. These findings are validated by strong cross-benchmark and cross-metric consistency. Our open-source release enables reproducible, regime-aware evaluation for time series forecasting research.

  • 10 authors
·
Mar 26 3

Can AI Agents Synthesize Scientific Conclusions?

Scientific AI agents increasingly retrieve evidence, reason across sources, and synthesize conclusions used in consequential decisions. Yet, their ability to do so in high-stakes domains such as health remains unclear. We introduce SciConBench, a large-scale live benchmark of 9.11K questions and expert-written conclusions from systematic reviews to evaluate open-domain scientific conclusion synthesis. The benchmark draws on an expert-validated automated evaluation pipeline that decomposes conclusions into atomic facts and measures correctness and comprehensiveness via factual precision and recall. To mitigate data leakage, we further introduce SciConHarness, a clean-room evaluation harness that equips agents with controlled web interaction to ensure valid measurement. Evaluating 8 frontier models and deep research agents, we find that factual quality remains low: under clean-room settings, the best agent achieves only a factual F1 of 0.337. Our clean-room setting consistently reduces performance relative to unconstrained evaluation, suggesting that leakage inflates estimates of models' true synthesis capabilities. Finally, we audit consumer-facing agents (e.g., Google AI Overview, OpenEvidence) and find they frequently generate incomplete and sometimes contradictory conclusions, even when the ground-truth answer is available. Overall, our results show that reliable synthesis of scientific conclusions remains an open challenge, and that clean-room evaluation is essential for assessing open-domain AI agents.

  • 8 authors
·
Jun 9

DiscoveryBench: Towards Data-Driven Discovery with Large Language Models

Can the rapid advances in code generation, function calling, and data analysis using large language models (LLMs) help automate the search and verification of hypotheses purely from a set of provided datasets? To evaluate this question, we present DiscoveryBench, the first comprehensive benchmark that formalizes the multi-step process of data-driven discovery. The benchmark is designed to systematically assess current model capabilities in discovery tasks and provide a useful resource for improving them. Our benchmark contains 264 tasks collected across 6 diverse domains, such as sociology and engineering, by manually deriving discovery workflows from published papers to approximate the real-world challenges faced by researchers, where each task is defined by a dataset, its metadata, and a discovery goal in natural language. We additionally provide 903 synthetic tasks to conduct controlled evaluations across task complexity. Furthermore, our structured formalism of data-driven discovery enables a facet-based evaluation that provides useful insights into different failure modes. We evaluate several popular LLM-based reasoning frameworks using both open and closed LLMs as baselines on DiscoveryBench and find that even the best system scores only 25%. Our benchmark, thus, illustrates the challenges in autonomous data-driven discovery and serves as a valuable resource for the community to make progress.

  • 10 authors
·
Jul 1, 2024

JavaBench: A Benchmark of Object-Oriented Code Generation for Evaluating Large Language Models

Code generation benchmarks such as HumanEval are widely adopted to evaluate LLMs' capabilities. However, after consolidating the latest 24 benchmarks, we noticed three significant imbalances. First, imbalanced programming language. 95.8% of benchmarks involve Python, while only 5 benchmarks involve Java. Second, imbalanced code granularity. Function-/statement-level benchmarks account for over 83.3% of benchmarks. Only a mere handful extends to class-/project-levels, and all are limited to Python. Third, lacking advanced features. Existing benchmarks primarily assess basic coding skills, while overlooking advanced Object-Oriented Programming (OOP) features (i.e., encapsulation, inheritance, and polymorphism). To fill these gaps, we propose JavaBench, a project-level Java benchmark that exercises OOP features. It comprises four Java projects with 389 methods in 106 Java classes. The test coverage is up to 92%, and JavaBench is attested by 282 undergraduate students, reaching a 90.93/100 average score (i.e., pass rate against the test suite), ensuring the quality of documentation, code skeleton, and tests. To better evaluate LLM's capability against JavaBench, we introduce a systematic evaluation design covering three context settings and five synthesis strategies at two granularities using three hierarchical metrics. Our extensive experiment yields several interesting findings. First, we noticed that regarding project-level Java programming, LLMs are far behind undergraduate students (no project can be correctly completed by any studied LLMs, and at most 41.17% Pass@5 in a more relaxed evaluation). Second, using method signature as prompt context may strike an ideal balance for project-level code generation. JavaBench is publicly available at https://github.com/java-bench/JavaBench.

  • 5 authors
·
Jun 10, 2024

Deep Reinforcement Learning at the Edge of the Statistical Precipice

Deep reinforcement learning (RL) algorithms are predominantly evaluated by comparing their relative performance on a large suite of tasks. Most published results on deep RL benchmarks compare point estimates of aggregate performance such as mean and median scores across tasks, ignoring the statistical uncertainty implied by the use of a finite number of training runs. Beginning with the Arcade Learning Environment (ALE), the shift towards computationally-demanding benchmarks has led to the practice of evaluating only a small number of runs per task, exacerbating the statistical uncertainty in point estimates. In this paper, we argue that reliable evaluation in the few run deep RL regime cannot ignore the uncertainty in results without running the risk of slowing down progress in the field. We illustrate this point using a case study on the Atari 100k benchmark, where we find substantial discrepancies between conclusions drawn from point estimates alone versus a more thorough statistical analysis. With the aim of increasing the field's confidence in reported results with a handful of runs, we advocate for reporting interval estimates of aggregate performance and propose performance profiles to account for the variability in results, as well as present more robust and efficient aggregate metrics, such as interquartile mean scores, to achieve small uncertainty in results. Using such statistical tools, we scrutinize performance evaluations of existing algorithms on other widely used RL benchmarks including the ALE, Procgen, and the DeepMind Control Suite, again revealing discrepancies in prior comparisons. Our findings call for a change in how we evaluate performance in deep RL, for which we present a more rigorous evaluation methodology, accompanied with an open-source library rliable, to prevent unreliable results from stagnating the field.

  • 5 authors
·
Aug 30, 2021

MolErr2Fix:Benchmarking LLM Trustworthiness in Chemistry via Modular Error Detection, Localization, Explanation, and Revision

Large Language Models (LLMs) have shown growing potential in molecular sciences, but they often produce chemically inaccurate descriptions and struggle to recognize or justify potential errors. This raises important concerns about their robustness and reliability in scientific applications. To support more rigorous evaluation of LLMs in chemical reasoning, we present the MolErr2Fix benchmark, designed to assess LLMs on error detection and correction in molecular descriptions. Unlike existing benchmarks focused on molecule-to-text generation or property prediction, MolErr2Fix emphasizes fine-grained chemical understanding. It tasks LLMs with identifying, localizing, explaining, and revising potential structural and semantic errors in molecular descriptions. Specifically, MolErr2Fix consists of 1,193 fine-grained annotated error instances. Each instance contains quadruple annotations, i.e,. (error type, span location, the explanation, and the correction). These tasks are intended to reflect the types of reasoning and verification required in real-world chemical communication. Evaluations of current state-of-the-art LLMs reveal notable performance gaps, underscoring the need for more robust chemical reasoning capabilities. MolErr2Fix provides a focused benchmark for evaluating such capabilities and aims to support progress toward more reliable and chemically informed language models. All annotations and an accompanying evaluation API will be publicly released to facilitate future research.

  • 6 authors
·
Aug 26, 2025

ClawsBench: Evaluating Capability and Safety of LLM Productivity Agents in Simulated Workspaces

Large language model (LLM) agents are increasingly deployed to automate productivity tasks (e.g., email, scheduling, document management), but evaluating them on live services is risky due to potentially irreversible changes. Existing benchmarks rely on simplified environments and fail to capture realistic, stateful, multi-service workflows. We introduce ClawsBench, a benchmark for evaluating and improving LLM agents in realistic productivity settings. It includes five high-fidelity mock services (Gmail, Slack, Google Calendar, Google Docs, Google Drive) with full state management and deterministic snapshot/restore, along with 44 structured tasks covering single-service, cross-service, and safety-critical scenarios. We decompose agent scaffolding into two independent levers (domain skills that inject API knowledge via progressive disclosure, and a meta prompt that coordinates behavior across services) and vary both to measure their separate and combined effects. Experiments across 6 models, 4 agent harnesses, and 33 conditions show that with full scaffolding, agents achieve task success rates of 39-64% but exhibit unsafe action rates of 7-33%. On OpenClaw, the top five models fall within a 10 percentage-point band on task success (53-63%), with unsafe action rates from 7% to 23% and no consistent ordering between the two metrics. We identify eight recurring patterns of unsafe behavior, including multi-step sandbox escalation and silent contract modification.

benchflow BenchFlow
·
Apr 5 2

LabDex: A Hierarchical Benchmark for Dexterous Manipulation in Laboratories

Autonomous laboratories hold great promise for accelerating scientific discovery. To achieve this vision, robots are supposed to dexterously manipulate diverse labware and instruments and execute long-horizon, state-dependent experimental procedures. Yet existing benchmarks do not jointly capture dexterous hand use, real-world laboratory interactions, and multi-stage experimental procedures, limiting systematic training and evaluation. To bridge this gap, we introduce LabDex, a large-scale real-world dataset and benchmark for dexterous manipulation in chemistry laboratories, organized around a hierarchical task taxonomy spanning atomic skills, compositional tasks, and long-horizon experiments. First, LabDex is cross-platform and, for the first time, unifies real-world and simulation platforms under a common framework, providing standardized task definitions, demonstrations, and evaluation protocols. Second, LabDex is large-scale and systematically organizes chemistry laboratory operations into three interconnected levels: Atomic Skills, which characterize fundamental dexterous manipulation capabilities; Compositional Skills; and Long-Horizon Laboratory Workflows. This hierarchical design not only supports the evaluation of end-task performance, but also enables the analysis of how fundamental dexterous skills compose and influence more complex laboratory operations. We conduct cross-level evaluations of representative robot learning methods in both real-world and simulation environments. The experimental results validate the effectiveness of the LabDex task design and demonstration data, and show that the benchmark supports the training and systematic evaluation of existing robotic policies across laboratory dexterous manipulation tasks at different levels, providing a foundation for further research and development of autonomous laboratory robots.

  • 14 authors
·
Aug 18

PoseX: AI Defeats Physics Approaches on Protein-Ligand Cross Docking

Recently, significant progress has been made in protein-ligand docking, especially in modern deep learning methods, and some benchmarks were proposed, e.g., PoseBench, Plinder. However, these benchmarks suffer from less practical evaluation setups (e.g., blind docking, self docking), or heavy framework that involves training, raising challenges to assess docking methods efficiently. To fill this gap, we proposed PoseX, an open-source benchmark focusing on self-docking and cross-docking, to evaluate the algorithmic advances practically and comprehensively. Specifically, first, we curate a new evaluation dataset with 718 entries for self docking and 1,312 for cross docking; second, we incorporate 22 docking methods across three methodological categories, including (1) traditional physics-based methods (e.g., Schr\"odinger Glide), (2) AI docking methods (e.g., DiffDock), (3) AI co-folding methods (e.g., AlphaFold3); third, we design a relaxation method as post-processing to minimize conformation energy and refine binding pose; fourth, we released a leaderboard to rank submitted models in real time. We draw some key insights via extensive experiments: (1) AI-based approaches have already surpassed traditional physics-based approaches in overall docking accuracy (RMSD). The longstanding generalization issues that have plagued AI molecular docking have been significantly alleviated in the latest models. (2) The stereochemical deficiencies of AI-based approaches can be greatly alleviated with post-processing relaxation. Combining AI docking methods with the enhanced relaxation method achieves the best performance to date. (3) AI co-folding methods commonly face ligand chirality issues, which cannot be resolved by relaxation. The code, curated dataset and leaderboard are released at https://github.com/CataAI/PoseX.

  • 16 authors
·
May 3, 2025

Faithful, Enriched, and Precise: Benchmarking Natural-Science Illustration Generation by T2I models

Scientific illustrations are essential tools for communicating research findings, especially in natural science, where they visualize complex concepts and processes. As Text-to-Image (T2I) models become increasingly capable, researchers have started to use them for scientific illustration generation. However, existing benchmarks often assess outputs at a holistic level, overlooking fine-grained elements, while scientific reasoning ability and output conciseness remain under-quantified. We introduce FEPBench, a benchmark built from carefully selected high-quality scientific illustrations across multiple disciplines and layout types. With the assistance of multimodal large language models (MLLMs) and human experts, we provide fine-grained atom set annotations and systematically evaluate T2I models along three dimensions: instruction faithfulness, reasoning enrichment, and semantic precision. Our evaluation further decomposes model performance across visual, textual, relation, and layout elements. Results show that even state-of-the-art (SOTA) closed-source models, such as GPT Image 2 and Nano Banana Pro, still suffer from text-rendering bottlenecks, limited reasoning enrichment, and difficulty balancing generation richness with precision. These findings provide practical guidance for improving and deploying T2I models in scientific illustration generation. Benchmark data, atom set annotations, and evaluation code will be released by us.

  • 12 authors
·
Jun 4

Running the Gauntlet: Re-evaluating the Capabilities of Agents Beyond Familiar Environments

As agentic systems continue to evolve and are widely deployed in real-world scenarios, there is a growing demand to faithfully evaluate their capabilities. However, current benchmarks are typically built on popular applications with relatively simple tasks and focus on a narrow set of capabilities while overlooking broader dimensions, resulting in saturated performance on modern agents and failing to probe their limitations. To this end, we introduce GauntletBench, a web-based benchmark for evaluating agent generalisation in challenging scenarios, focusing on three underexplored capabilities (temporal perception, graphical understanding, and 3D reasoning), across five less-covered professional applications (Video Editor, Workflow Builder, 3D Modeller, Flight Analyser, and Circuit Designer), each with 20 vision-intensive tasks (100 in total). Our benchmark provides a modular pipeline that comprises an environment compatible with both open- and closed-source agent frameworks, a controlled web-based application, a well-structured task suite, and an automated evaluation engine with diverse metrics. Contrary to widespread expectations, our empirical results reveal that frontier agentic systems remain far from achieving human-level performance. Even the state-of-the-art agent achieves only a 19.1% success rate on our GauntletBench, highlighting the limitations in these overlooked capabilities and generalisation. By comparison, non-expert human annotators achieve over 80% success on our challenging yet feasible tasks, revealing the substantial gap between current agent capabilities and those required for complex real-world scenarios.

CausalReasoningBenchmark: A Real-World Benchmark for Disentangled Evaluation of Causal Identification and Estimation

Many benchmarks for automated causal inference evaluate a system's performance based on a single numerical output, such as an Average Treatment Effect (ATE). This approach conflates two distinct steps in causal analysis: identification-formulating a valid research design under stated assumptions-and estimation-implementing that design numerically on finite data. We introduce CausalReasoningBenchmark, a benchmark of 173 queries across 138 real-world datasets, curated from 85 peer-reviewed research papers and four widely-used causal-inference textbooks. For each query a system must produce (i) a structured identification specification that names the strategy, the treatment, outcome, and control variables, and all design-specific elements, and (ii) a point estimate with a standard error. By scoring these two components separately, our benchmark enables granular diagnosis: it distinguishes failures in causal reasoning from errors in numerical execution. Baseline results with a state-of-the-art LLM show that, while the model correctly identifies the high-level strategy in 84 % of cases, full identification-specification correctness drops to only 30 %, revealing that the bottleneck lies in the nuanced details of research design rather than in computation. CausalReasoningBenchmark is publicly available on Hugging Face and is designed to foster the development of more robust automated causal-inference systems.

  • 3 authors
·
Feb 24

AD-Bench: A Real-World, Trajectory-Aware Advertising Analytics Benchmark for LLM Agents

While Large Language Model (LLM) agents have achieved remarkable progress in complex reasoning tasks, evaluating their performance in real-world environments has become a critical problem. Current benchmarks, however, are largely restricted to idealized simulations, failing to address the practical demands of specialized domains like advertising and marketing analytics. In these fields, tasks are inherently more complex, often requiring multi-round interaction with professional marketing tools. To address this gap, we propose AD-Bench, a benchmark designed based on real-world business requirements of advertising and marketing platforms. AD-Bench is constructed from real user marketing analysis requests, with domain experts providing verifiable reference answers and corresponding reference tool-call trajectories. The benchmark categorizes requests into three difficulty levels (L1-L3) to evaluate agents' capabilities under multi-round, multi-tool collaboration. Experiments show that on AD-Bench, Gemini-3-Pro achieves Pass@1 = 68.0% and Pass@3 = 83.0%, but performance drops significantly on L3 to Pass@1 = 49.4% and Pass@3 = 62.1%, with a trajectory coverage of 70.1%, indicating that even state-of-the-art models still exhibit substantial capability gaps in complex advertising and marketing analysis scenarios. AD-Bench provides a realistic benchmark for evaluating and improving advertising marketing agents, the leaderboard and code can be found at https://github.com/Emanual20/adbench-leaderboard.

  • 9 authors
·
Feb 15

LiveBench: A Challenging, Contamination-Free LLM Benchmark

Test set contamination, wherein test data from a benchmark ends up in a newer model's training set, is a well-documented obstacle for fair LLM evaluation and can quickly render benchmarks obsolete. To mitigate this, many recent benchmarks crowdsource new prompts and evaluations from human or LLM judges; however, these can introduce significant biases, and break down when scoring hard questions. In this work, we introduce a new benchmark for LLMs designed to be immune to both test set contamination and the pitfalls of LLM judging and human crowdsourcing. We release LiveBench, the first benchmark that (1) contains frequently-updated questions from recent information sources, (2) scores answers automatically according to objective ground-truth values, and (3) contains a wide variety of challenging tasks, spanning math, coding, reasoning, language, instruction following, and data analysis. To achieve this, LiveBench contains questions that are based on recently-released math competitions, arXiv papers, news articles, and datasets, and it contains harder, contamination-free versions of tasks from previous benchmarks such as Big-Bench Hard, AMPS, and IFEval. We evaluate many prominent closed-source models, as well as dozens of open-source models ranging from 0.5B to 110B in size. LiveBench is difficult, with top models achieving below 65% accuracy. We release all questions, code, and model answers. Questions will be added and updated on a monthly basis, and we will release new tasks and harder versions of tasks over time so that LiveBench can distinguish between the capabilities of LLMs as they improve in the future. We welcome community engagement and collaboration for expanding the benchmark tasks and models.

  • 15 authors
·
Jun 27, 2024 3

DISPROTBENCH: A Disorder-Aware, Task-Rich Benchmark for Evaluating Protein Structure Prediction in Realistic Biological Contexts

Recent advances in protein structure prediction have achieved near-atomic accuracy for well-folded proteins. However, current benchmarks inadequately assess model performance in biologically challenging contexts, especially those involving intrinsically disordered regions (IDRs), limiting their utility in applications such as drug discovery, disease variant interpretation, and protein interface design. We introduce DisProtBench, a comprehensive benchmark for evaluating protein structure prediction models (PSPMs) under structural disorder and complex biological conditions. DisProtBench spans three key axes: (1) Data complexity, covering disordered regions, G protein-coupled receptor (GPCR) ligand pairs, and multimeric complexes; (2) Task diversity, benchmarking twelve leading PSPMs across structure-based tasks with unified classification, regression, and interface metrics; and (3) Interpretability, via the DisProtBench Portal, which provides precomputed 3D structures and visual error analyses. Our results reveal significant variability in model robustness under disorder, with low-confidence regions linked to functional prediction failures. Notably, global accuracy metrics often fail to predict task performance in disordered settings, emphasizing the need for function-aware evaluation. DisProtBench establishes a reproducible, extensible, and biologically grounded framework for assessing next-generation PSPMs in realistic biomedical scenarios.

  • 9 authors
·
Jun 18, 2025

FDABench: A Benchmark for Data Agents on Analytical Queries over Heterogeneous Data

The growing demand for data-driven decision-making has created an urgent need for data agents that can integrate structured and unstructured data for analysis. While data agents show promise for enabling users to perform complex analytics tasks, this field still suffers from three critical limitations: first, comprehensive data agent benchmarks remain absent due to the difficulty of designing test cases that evaluate agents' abilities across multi-source analytical tasks; second, constructing reliable test cases that combine structured and unstructured data remains costly and prohibitively complex; third, existing benchmarks exhibit limited adaptability and generalizability, resulting in narrow evaluation scope. To address these challenges, we present FDABench, the first data agent benchmark specifically designed for evaluating agents in multi-source data analytical scenarios. Our contributions include: (i) we construct a standardized benchmark with 2,007 diverse tasks across different data sources, domains, difficulty levels, and task types to comprehensively evaluate data agent performance; (ii) we design an agent-expert collaboration framework ensuring reliable and efficient benchmark construction over heterogeneous data; (iii) we equip FDABench with robust generalization capabilities across diverse target systems and frameworks. We use FDABench to evaluate various data agent systems, revealing that each system exhibits distinct advantages and limitations regarding response quality, accuracy, latency, and token cost.

  • 7 authors
·
Sep 2, 2025

LAB-Bench: Measuring Capabilities of Language Models for Biology Research

There is widespread optimism that frontier Large Language Models (LLMs) and LLM-augmented systems have the potential to rapidly accelerate scientific discovery across disciplines. Today, many benchmarks exist to measure LLM knowledge and reasoning on textbook-style science questions, but few if any benchmarks are designed to evaluate language model performance on practical tasks required for scientific research, such as literature search, protocol planning, and data analysis. As a step toward building such benchmarks, we introduce the Language Agent Biology Benchmark (LAB-Bench), a broad dataset of over 2,400 multiple choice questions for evaluating AI systems on a range of practical biology research capabilities, including recall and reasoning over literature, interpretation of figures, access and navigation of databases, and comprehension and manipulation of DNA and protein sequences. Importantly, in contrast to previous scientific benchmarks, we expect that an AI system that can achieve consistently high scores on the more difficult LAB-Bench tasks would serve as a useful assistant for researchers in areas such as literature search and molecular cloning. As an initial assessment of the emergent scientific task capabilities of frontier language models, we measure performance of several against our benchmark and report results compared to human expert biology researchers. We will continue to update and expand LAB-Bench over time, and expect it to serve as a useful tool in the development of automated research systems going forward. A public subset of LAB-Bench is available for use at the following URL: https://huggingface.co/datasets/futurehouse/lab-bench

  • 9 authors
·
Jul 14, 2024 2

MOMAland: A Set of Benchmarks for Multi-Objective Multi-Agent Reinforcement Learning

Many challenging tasks such as managing traffic systems, electricity grids, or supply chains involve complex decision-making processes that must balance multiple conflicting objectives and coordinate the actions of various independent decision-makers (DMs). One perspective for formalising and addressing such tasks is multi-objective multi-agent reinforcement learning (MOMARL). MOMARL broadens reinforcement learning (RL) to problems with multiple agents each needing to consider multiple objectives in their learning process. In reinforcement learning research, benchmarks are crucial in facilitating progress, evaluation, and reproducibility. The significance of benchmarks is underscored by the existence of numerous benchmark frameworks developed for various RL paradigms, including single-agent RL (e.g., Gymnasium), multi-agent RL (e.g., PettingZoo), and single-agent multi-objective RL (e.g., MO-Gymnasium). To support the advancement of the MOMARL field, we introduce MOMAland, the first collection of standardised environments for multi-objective multi-agent reinforcement learning. MOMAland addresses the need for comprehensive benchmarking in this emerging field, offering over 10 diverse environments that vary in the number of agents, state representations, reward structures, and utility considerations. To provide strong baselines for future research, MOMAland also includes algorithms capable of learning policies in such settings.

  • 13 authors
·
Jul 23, 2024 3

ScholarChemQA: Unveiling the Power of Language Models in Chemical Research Question Answering

Question Answering (QA) effectively evaluates language models' reasoning and knowledge depth. While QA datasets are plentiful in areas like general domain and biomedicine, academic chemistry is less explored. Chemical QA plays a crucial role in both education and research by effectively translating complex chemical information into readily understandable format. Addressing this gap, we introduce ScholarChemQA, a large-scale QA dataset constructed from chemical papers. This dataset reflects typical real-world challenges, including an imbalanced data distribution and a substantial amount of unlabeled data that can be potentially useful. Correspondingly, we introduce a QAMatch model, specifically designed to effectively answer chemical questions by fully leveraging our collected data. We first address the issue of imbalanced label distribution by re-weighting the instance-wise loss based on the inverse frequency of each class, ensuring minority classes are not dominated by majority ones during optimization. Next, we utilize the unlabeled data to enrich the learning process, generating a variety of augmentations based on a SoftMix operation and ensuring their predictions align with the same target, i.e., pseudo-labels. To ensure the quality of the pseudo-labels, we propose a calibration procedure aimed at closely aligning the pseudo-label estimates of individual samples with a desired ground truth distribution. Experiments show that our QAMatch significantly outperforms the recent similar-scale baselines and Large Language Models (LLMs) not only on our ScholarChemQA dataset but also on four benchmark datasets. We hope our benchmark and model can facilitate and promote more research on chemical QA.

  • 10 authors
·
Jul 23, 2024

MassSpecGym: A benchmark for the discovery and identification of molecules

The discovery and identification of molecules in biological and environmental samples is crucial for advancing biomedical and chemical sciences. Tandem mass spectrometry (MS/MS) is the leading technique for high-throughput elucidation of molecular structures. However, decoding a molecular structure from its mass spectrum is exceptionally challenging, even when performed by human experts. As a result, the vast majority of acquired MS/MS spectra remain uninterpreted, thereby limiting our understanding of the underlying (bio)chemical processes. Despite decades of progress in machine learning applications for predicting molecular structures from MS/MS spectra, the development of new methods is severely hindered by the lack of standard datasets and evaluation protocols. To address this problem, we propose MassSpecGym -- the first comprehensive benchmark for the discovery and identification of molecules from MS/MS data. Our benchmark comprises the largest publicly available collection of high-quality labeled MS/MS spectra and defines three MS/MS annotation challenges: de novo molecular structure generation, molecule retrieval, and spectrum simulation. It includes new evaluation metrics and a generalization-demanding data split, therefore standardizing the MS/MS annotation tasks and rendering the problem accessible to the broad machine learning community. MassSpecGym is publicly available at https://github.com/pluskal-lab/MassSpecGym.

  • 30 authors
·
Oct 30, 2024

Enhanced Climbing Image Nudged Elastic Band method with Hessian Eigenmode Alignment

Accurate determination of transition states is central to an understanding of reaction kinetics. Double-endpoint methods where both initial and final states are specified, such as the climbing image nudged elastic band (CI-NEB), identify the minimum energy path between the two and thereby the saddle point on the energy surface that is relevant for the given transition, thus providing an estimate of the transition state within the harmonic approximation of transition state theory. Such calculations can, however, incur high computational costs and may suffer stagnation on exceptionally flat or rough energy surfaces. Conversely, methods that only require specification of an initial set of atomic coordinates, such as the minimum mode following (MMF) method, offer efficiency but can converge on saddle points that are not relevant for transition of interest. Here, we present an adaptive hybrid algorithm that integrates the CI-NEB with the MMF method so as to get faster convergence to the relevant saddle point. The method is benchmarked for the Baker-Chan (BC) saddle point test set using the PET-MAD machine-learned potential as well as 59 transitions of a heptamer island on Pt(111) from the OptBench benchmark set. A Bayesian analysis of the performance shows a reduction in energy and force calculations of 57% [95% CrI: -64%, -50%] relative to CI-NEB for the BC set, while a 31% mean reduction is found for the transitions of the heptamer island. These results establish this hybrid method as a highly effective tool for high-throughput automated chemical discovery of atomic rearrangements.

  • 3 authors
·
Apr 6 1

Benchmarking Neural Network Training Algorithms

Training algorithms, broadly construed, are an essential part of every deep learning pipeline. Training algorithm improvements that speed up training across a wide variety of workloads (e.g., better update rules, tuning protocols, learning rate schedules, or data selection schemes) could save time, save computational resources, and lead to better, more accurate, models. Unfortunately, as a community, we are currently unable to reliably identify training algorithm improvements, or even determine the state-of-the-art training algorithm. In this work, using concrete experiments, we argue that real progress in speeding up training requires new benchmarks that resolve three basic challenges faced by empirical comparisons of training algorithms: (1) how to decide when training is complete and precisely measure training time, (2) how to handle the sensitivity of measurements to exact workload details, and (3) how to fairly compare algorithms that require hyperparameter tuning. In order to address these challenges, we introduce a new, competitive, time-to-result benchmark using multiple workloads running on fixed hardware, the AlgoPerf: Training Algorithms benchmark. Our benchmark includes a set of workload variants that make it possible to detect benchmark submissions that are more robust to workload changes than current widely-used methods. Finally, we evaluate baseline submissions constructed using various optimizers that represent current practice, as well as other optimizers that have recently received attention in the literature. These baseline results collectively demonstrate the feasibility of our benchmark, show that non-trivial gaps between methods exist, and set a provisional state-of-the-art for future benchmark submissions to try and surpass.

  • 25 authors
·
Jun 12, 2023 1